3-methyl-5-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 773350
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: n1(c2ncc(c3c(n4nccc4)cc(cc3)C)cc2C)cnnc1
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1cnc(c(c1)C)n1cnnc1
• InChI: InChI=1S/C18H16N6/c1-13-4-5-16(17(8-13)24-7-3-6-22-24)15-9-14(2)18(19-10-15)23-11-20-21-12-23/h3-12H,1-2H3
• InChIKey: HYOPRVTYFYAZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 3-methyl-5-[4-methyl-2-(pyrazol-1-yl)phenyl]-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 3-methyl-5-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9032292
• LogD (pH = 7.4): 2.9125106
• Log P: 2.9126303
• 摩尔折射率: 105.9595 cm^3
• 极化性: 36.546654 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.91
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3